CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190540_p7_t0 (2532779)

Formula C₂₈H₂₆N₃O₇S

MW 548.59

InChIKey KUVVNTNJYXEXSN-KNCYONRFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.08

logP 3.14

PSA 160.7

MR 143.412

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.87107

PM7_Total_Energy_ev -6585.16031

PM7_Electronic_Energy_ev -55328.21723

PM7_Dipole_Debye 23.36371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.222

PM7_LUMO_Energy_ev -5.274

PM7_COSMO_Area_square_ang 543.54

PM7_COSMO_Volue_cubic_ang 614.17

PM7_Electron_Affinity_ev 5.274

PM7_Ionization_Energy_ev 11.222

PM7_Energy_Gap_ev 5.948

PM7_Global_Hardness_ev 2.974

PM7_Global_Softness_ev 0.3362474781439139

PM7_Chemical_Potential_ev -8.248

PM7_Electronigativity_ev 8.248

PM7_Back_Donation_Energy_ev -0.7435

PM7_Electrophilicity_ev 11.437374579690653

OPENEYE_Name (1,4-dioxo-2-naphthyl)-[2-[[4-[[2-(p-tolylsulfonyloxy)acetyl]amino]benzoyl]amino]ethyl]ammonium

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)[NH2+]CCNC(=O)c3ccc(cc3)NC(=O)COS(=O)(=O)c4ccc(cc4)C

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)NCC[NH2+]C1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C

InChI 1/C28H25N3O7S/c1-18-6-12-21(13-7-18)39(36,37)38-17-26(33)31-20-10-8-19(9-11-20)28(35)30-15-14-29-24-16-25(32)22-4-2-3-5-23(22)27(24)34/h2-13,16,29H,14-15,17H2,1H3,(H,30,35)(H,31,33)/p+1/fC28H26N3O7S/h29-31H/q+1

InChI_3D 1S/C28H25N3O7S/c1-18-6-12-21(13-7-18)39(36,37)38-17-26(33)31-20-10-8-19(9-11-20)28(35)30-15-14-29-24-16-25(32)22-4-2-3-5-23(22)27(24)34/h2-13,16,29H,14-15,17H2,1H3,(H,30,35)(H,31,33)/p+1

AuxInfo 1/1/N:25,1,2,3,4,7,8,5,6,9,10,11,12,27,28,19,26,16,15,17,18,13,14,22,20,24,21,23,30,31,29,32,35,33,34,36,37,38,39/E:(6,7)(8,9)(10,11)(12,13)(36,37)/F:m/E:m/CRV:39.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;s16;s24;;s27;s17s24;s22s27;s23s28;d20;d21;d23;d24;;;s26;s18d36d37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s30;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;8.6713,.2618,0;6.9363,.2613,0;7.8047,-8.2642,0;9.5397,-8.2638,0;8.6716,-.7434,0;6.9366,-.7439,0;7.8044,-7.259,0;9.5394,-7.2586,0;1.7371,0,0;1.7358,1.0057,0;7.8037,.7591,0;8.6723,-8.7615,0;7.8042,-1.2513,0;8.6717,-6.7511,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;7.8032,2.5091,0;8.6707,-2.7511,0;8.6726,-9.7615,0;8.6709,-3.7511,0;5.2053,2.0084,0;6.0712,2.5086,0;7.8045,-2.2513,0;4.3394,1.5081,0;6.9371,3.0088,0;2.6037,-1.4989,0;2.5985,2.5124,0;8.6691,3.0093,0;9.5366,-2.2509,0;7.6715,-5.7514,0;9.6715,-5.7508,0;8.6712,-4.7511,0;8.6715,-5.7511,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;9.1039,.5125,0;6.5036,.5118,0;7.3721,-8.515,0;9.9724,-8.5143,0;9.1054,-.992,0;6.5029,-.9927,0;7.3706,-7.0104,0;9.9731,-7.0097,0;3.9078,-.2479,0;9.1726,-9.7614,0;8.1726,-9.7616,0;8.6727,-10.2615,0;9.1709,-3.751,0;8.1709,-3.7512,0;4.9552,2.4413,0;5.4554,1.5754,0;6.3213,2.0757,0;5.8211,2.9415,0;7.3716,-2.5014,0;4.5895,1.0752,0;6.9369,3.5088,0;4.0893,1.9411,0;

Duplicates CHEMBL5190540_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p7_t0.sdf

Formula	C₂₈H₂₆N₃O₇S
MW	548.59
InChIKey	KUVVNTNJYXEXSN-KNCYONRFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.08
logP	3.14
PSA	160.7
MR	143.412
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.87107
PM7_Total_Energy_ev	-6585.16031
PM7_Electronic_Energy_ev	-55328.21723
PM7_Dipole_Debye	23.36371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.222
PM7_LUMO_Energy_ev	-5.274
PM7_COSMO_Area_square_ang	543.54
PM7_COSMO_Volue_cubic_ang	614.17
PM7_Electron_Affinity_ev	5.274
PM7_Ionization_Energy_ev	11.222
PM7_Energy_Gap_ev	5.948
PM7_Global_Hardness_ev	2.974
PM7_Global_Softness_ev	0.3362474781439139
PM7_Chemical_Potential_ev	-8.248
PM7_Electronigativity_ev	8.248
PM7_Back_Donation_Energy_ev	-0.7435
PM7_Electrophilicity_ev	11.437374579690653
OPENEYE_Name	(1,4-dioxo-2-naphthyl)-[2-[[4-[[2-(p-tolylsulfonyloxy)acetyl]amino]benzoyl]amino]ethyl]ammonium
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)[NH2+]CCNC(=O)c3ccc(cc3)NC(=O)COS(=O)(=O)c4ccc(cc4)C
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)NCC[NH2+]C1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C
InChI	1/C28H25N3O7S/c1-18-6-12-21(13-7-18)39(36,37)38-17-26(33)31-20-10-8-19(9-11-20)28(35)30-15-14-29-24-16-25(32)22-4-2-3-5-23(22)27(24)34/h2-13,16,29H,14-15,17H2,1H3,(H,30,35)(H,31,33)/p+1/fC28H26N3O7S/h29-31H/q+1
InChI_3D	1S/C28H25N3O7S/c1-18-6-12-21(13-7-18)39(36,37)38-17-26(33)31-20-10-8-19(9-11-20)28(35)30-15-14-29-24-16-25(32)22-4-2-3-5-23(22)27(24)34/h2-13,16,29H,14-15,17H2,1H3,(H,30,35)(H,31,33)/p+1
AuxInfo	1/1/N:25,1,2,3,4,7,8,5,6,9,10,11,12,27,28,19,26,16,15,17,18,13,14,22,20,24,21,23,30,31,29,32,35,33,34,36,37,38,39/E:(6,7)(8,9)(10,11)(12,13)(36,37)/F:m/E:m/CRV:39.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;s16;s24;;s27;s17s24;s22s27;s23s28;d20;d21;d23;d24;;;s26;s18d36d37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s30;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;8.6713,.2618,0;6.9363,.2613,0;7.8047,-8.2642,0;9.5397,-8.2638,0;8.6716,-.7434,0;6.9366,-.7439,0;7.8044,-7.259,0;9.5394,-7.2586,0;1.7371,0,0;1.7358,1.0057,0;7.8037,.7591,0;8.6723,-8.7615,0;7.8042,-1.2513,0;8.6717,-6.7511,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;7.8032,2.5091,0;8.6707,-2.7511,0;8.6726,-9.7615,0;8.6709,-3.7511,0;5.2053,2.0084,0;6.0712,2.5086,0;7.8045,-2.2513,0;4.3394,1.5081,0;6.9371,3.0088,0;2.6037,-1.4989,0;2.5985,2.5124,0;8.6691,3.0093,0;9.5366,-2.2509,0;7.6715,-5.7514,0;9.6715,-5.7508,0;8.6712,-4.7511,0;8.6715,-5.7511,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;9.1039,.5125,0;6.5036,.5118,0;7.3721,-8.515,0;9.9724,-8.5143,0;9.1054,-.992,0;6.5029,-.9927,0;7.3706,-7.0104,0;9.9731,-7.0097,0;3.9078,-.2479,0;9.1726,-9.7614,0;8.1726,-9.7616,0;8.6727,-10.2615,0;9.1709,-3.751,0;8.1709,-3.7512,0;4.9552,2.4413,0;5.4554,1.5754,0;6.3213,2.0757,0;5.8211,2.9415,0;7.3716,-2.5014,0;4.5895,1.0752,0;6.9369,3.5088,0;4.0893,1.9411,0;
Duplicates	CHEMBL5190540_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p7_t0.sdf